6I8D

STRUCTURE OF ESTER-HYDROLASE EH1AB1 FROM THE METAGENOME OF LAKE ARREO COMPLEXED WITH A DERIVATIVE OF BUTYL 4-NITROPHENYL HEXYLPHOSPHONATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97924
Spacegroup name	P 21 21 21
Unit cell lengths	85.250, 88.161, 98.498
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.250 - 3.200
R-factor	0.22972
Rwork	0.227
R-free	0.27593
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jd4
RMSD bond length	0.005
RMSD bond angle	1.057
Data reduction software	XDS
Data scaling software	Aimless (1.11.12)
Phasing software	MOLREP (11.6.02)
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.250	3.420
High resolution limit [Å]	3.200	3.200
Rmerge	0.218	0.525
Rmeas	0.250	0.609
Rpim	0.119	0.298
Number of reflections	12184	2184
<I/σ(I)>	4.5	2.2
Completeness [%]	96.5	96.2
Redundancy	4.1	3.9
CC(1/2)	0.912	0.675

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	45 % PEG P400, 0.1 M BIS-TRIS pH 6.5